data_52512 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52512 _Entry.Title ; 1H-MAS NMR assignment of the assembly domain of the hepatitis delta antigen ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-20 _Entry.Accession_date 2024-06-20 _Entry.Last_release_date 2024-06-20 _Entry.Original_release_date 2024-06-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yang Yang . . . . 52512 2 Marie-Laure Fogeron . . . . 52512 3 Alexander Malar . A. . . 52512 4 Lauriane Lecoq . . . . 52512 5 Alexander Barnes . . . . 52512 6 Beat Meier . H. . . 52512 7 Anja Bockmann . . . . 52512 8 Morgane Callon . . . . 52512 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Molecular Microbiology and Structural Biochemistry - UMR5086' . 52512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 143 52512 '15N chemical shifts' 39 52512 '1H chemical shifts' 187 52512 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-11-05 . original BMRB . 52512 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52512 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39412103 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Hepatitis Delta Antigen Retains the Assembly Domain as the Only Rigid Entity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 43 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 29531 _Citation.Page_last 29539 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yang Yang . . . . 52512 1 2 Marie-Laure Fogeron . . . . 52512 1 3 Alexander Malar . A. . . 52512 1 4 Lauriane Lecoq . . . . 52512 1 5 Alexander Barnes . . . . 52512 1 6 Beat Meier . H. . . 52512 1 7 Anja Bockmann . . . . 52512 1 8 Morgane Callon . . . . 52512 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hepatitis Delta virus, Hepatitis delta antigen, 1H-MAS NMR, resonance assignments' 52512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52512 _Assembly.ID 1 _Assembly.Name 'Hepatitis delta antigen (HDAg)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 22993 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HDAg 1-60' 1 $entity_1 . . yes native no no . . . 52512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52512 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSRSESRKNRGGREEILEQW VAGRKKLEELERDLRKTKKK LKKIEDENPWLGNIKGILGK SAWSHPQFEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'assembly domain (residues 1 to 60) of the Hepatitis delta Antigen' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8302 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Assembly domain of the antigen from hepatitis delta virus' 52512 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52512 1 2 . SER . 52512 1 3 . ARG . 52512 1 4 . SER . 52512 1 5 . GLU . 52512 1 6 . SER . 52512 1 7 . ARG . 52512 1 8 . LYS . 52512 1 9 . ASN . 52512 1 10 . ARG . 52512 1 11 . GLY . 52512 1 12 . GLY . 52512 1 13 . ARG . 52512 1 14 . GLU . 52512 1 15 . GLU . 52512 1 16 . ILE . 52512 1 17 . LEU . 52512 1 18 . GLU . 52512 1 19 . GLN . 52512 1 20 . TRP . 52512 1 21 . VAL . 52512 1 22 . ALA . 52512 1 23 . GLY . 52512 1 24 . ARG . 52512 1 25 . LYS . 52512 1 26 . LYS . 52512 1 27 . LEU . 52512 1 28 . GLU . 52512 1 29 . GLU . 52512 1 30 . LEU . 52512 1 31 . GLU . 52512 1 32 . ARG . 52512 1 33 . ASP . 52512 1 34 . LEU . 52512 1 35 . ARG . 52512 1 36 . LYS . 52512 1 37 . THR . 52512 1 38 . LYS . 52512 1 39 . LYS . 52512 1 40 . LYS . 52512 1 41 . LEU . 52512 1 42 . LYS . 52512 1 43 . LYS . 52512 1 44 . ILE . 52512 1 45 . GLU . 52512 1 46 . ASP . 52512 1 47 . GLU . 52512 1 48 . ASN . 52512 1 49 . PRO . 52512 1 50 . TRP . 52512 1 51 . LEU . 52512 1 52 . GLY . 52512 1 53 . ASN . 52512 1 54 . ILE . 52512 1 55 . LYS . 52512 1 56 . GLY . 52512 1 57 . ILE . 52512 1 58 . LEU . 52512 1 59 . GLY . 52512 1 60 . LYS . 52512 1 61 . SER . 52512 1 62 . ALA . 52512 1 63 . TRP . 52512 1 64 . SER . 52512 1 65 . HIS . 52512 1 66 . PRO . 52512 1 67 . GLN . 52512 1 68 . PHE . 52512 1 69 . GLU . 52512 1 70 . LYS . 52512 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52512 1 . SER 2 2 52512 1 . ARG 3 3 52512 1 . SER 4 4 52512 1 . GLU 5 5 52512 1 . SER 6 6 52512 1 . ARG 7 7 52512 1 . LYS 8 8 52512 1 . ASN 9 9 52512 1 . ARG 10 10 52512 1 . GLY 11 11 52512 1 . GLY 12 12 52512 1 . ARG 13 13 52512 1 . GLU 14 14 52512 1 . GLU 15 15 52512 1 . ILE 16 16 52512 1 . LEU 17 17 52512 1 . GLU 18 18 52512 1 . GLN 19 19 52512 1 . TRP 20 20 52512 1 . VAL 21 21 52512 1 . ALA 22 22 52512 1 . GLY 23 23 52512 1 . ARG 24 24 52512 1 . LYS 25 25 52512 1 . LYS 26 26 52512 1 . LEU 27 27 52512 1 . GLU 28 28 52512 1 . GLU 29 29 52512 1 . LEU 30 30 52512 1 . GLU 31 31 52512 1 . ARG 32 32 52512 1 . ASP 33 33 52512 1 . LEU 34 34 52512 1 . ARG 35 35 52512 1 . LYS 36 36 52512 1 . THR 37 37 52512 1 . LYS 38 38 52512 1 . LYS 39 39 52512 1 . LYS 40 40 52512 1 . LEU 41 41 52512 1 . LYS 42 42 52512 1 . LYS 43 43 52512 1 . ILE 44 44 52512 1 . GLU 45 45 52512 1 . ASP 46 46 52512 1 . GLU 47 47 52512 1 . ASN 48 48 52512 1 . PRO 49 49 52512 1 . TRP 50 50 52512 1 . LEU 51 51 52512 1 . GLY 52 52 52512 1 . ASN 53 53 52512 1 . ILE 54 54 52512 1 . LYS 55 55 52512 1 . GLY 56 56 52512 1 . ILE 57 57 52512 1 . LEU 58 58 52512 1 . GLY 59 59 52512 1 . LYS 60 60 52512 1 . SER 61 61 52512 1 . ALA 62 62 52512 1 . TRP 63 63 52512 1 . SER 64 64 52512 1 . HIS 65 65 52512 1 . PRO 66 66 52512 1 . GLN 67 67 52512 1 . PHE 68 68 52512 1 . GLU 69 69 52512 1 . LYS 70 70 52512 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52512 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'Central African AJ000558.1' 52512 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52512 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'cell free synthesis' 'wheat germ - cell free' . . . . . . . . plasmid . . pEU-E01 . . . 52512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52512 _Sample.ID 1 _Sample.Name 'UL HDAg 1-60' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'protein sediment' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Hepatitis delta antigen assembly domain 1-60' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mg/mL . . . . 52512 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52512 _Sample.ID 2 _Sample.Name 'EL HDAg 1-60' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'protein sediment' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Hepatitis delta antigen assembly domain 1-60' '[U-12C; U-14N; U-2H] with [U-100% 13C; U-100% 15N]-Leu,Glu' . . 1 $entity_1 . . 1 . . mg/mL . . . . 52512 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52512 _Sample.ID 3 _Sample.Name 'GRK HDAg 1-60' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'protein sediment' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Hepatitis delta antigen assembly domain 1-60' '[U-12C; U-14N; U-2H] with [U-100% 13C; U-100% 15N]-Gly,Arg,Lys' . . 1 $entity_1 . . 1 . . mg/mL . . . . 52512 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52512 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details '100 mM Tris-Cl, 150 mM NaCl, 1 mM EDTA, pH 8, 0.1% DDM' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8 . pH 52512 1 temperature 295 . K 52512 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52512 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52512 1 processing . 52512 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52512 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52512 2 'data analysis' . 52512 2 'peak picking' . 52512 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 1.2GHz_ETH _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52512 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 850MHz_ETH _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52512 _Experiment_list.ID 1 _Experiment_list.Details 'The solid-state NMR spectra were recorded at fast MAS frequency of 100 kHz in a 0.7 mm outer diameter NMR rotor.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N CP' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 2 '2D 1H-13C CP' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 3 '2D 1H-15N CP' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 4 '2D 1H-13C CP' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 5 '2D 1H-15N CP' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 6 '2D 1H-13C CP' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 7 3D-hNCAH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 8 3D-hCANH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 9 3D-hCONH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 10 3D-hCONH no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52512 1 11 3D-hCONH no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 12 3D-hNcoCAHA no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 13 3D-hCAcoNH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 14 3D-hCAcoNH no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 15 3D-hCAcoNH no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 16 3D-hCCH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 17 3D-hCCH no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 18 3D-hNCAH no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52512 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52512 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.25144953 . . . . . 52512 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52512 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 52512 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52512 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HDAg1-60 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N CP' . . . 52512 1 2 '2D 1H-13C CP' . . . 52512 1 3 '2D 1H-15N CP' . . . 52512 1 4 '2D 1H-13C CP' . . . 52512 1 5 '2D 1H-15N CP' . . . 52512 1 6 '2D 1H-13C CP' . . . 52512 1 7 3D-hNCAH . . . 52512 1 8 3D-hCANH . . . 52512 1 9 3D-hCONH . . . 52512 1 10 3D-hCONH . . . 52512 1 11 3D-hCONH . . . 52512 1 12 3D-hNcoCAHA . . . 52512 1 13 3D-hCAcoNH . . . 52512 1 14 3D-hCAcoNH . . . 52512 1 15 3D-hCAcoNH . . . 52512 1 16 3D-hCCH . . . 52512 1 17 3D-hCCH . . . 52512 1 18 3D-hNCAH . . . 52512 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 52512 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 13 13 ARG C C 13 178.114 0.000 . 1 . . . . . 13 ARG C . 52512 1 2 . 1 . 1 14 14 GLU H H 1 8.425 0.000 . 1 . . . . . 14 GLU H . 52512 1 3 . 1 . 1 14 14 GLU HA H 1 3.819 0.000 . 1 . . . . . 14 GLU HA . 52512 1 4 . 1 . 1 14 14 GLU C C 13 177.829 0.000 . 1 . . . . . 14 GLU C . 52512 1 5 . 1 . 1 14 14 GLU CA C 13 58.762 0.000 . 1 . . . . . 14 GLU CA . 52512 1 6 . 1 . 1 14 14 GLU N N 15 119.133 0.001 . 1 . . . . . 14 GLU N . 52512 1 7 . 1 . 1 15 15 GLU H H 1 7.448 0.000 . 1 . . . . . 15 GLU H . 52512 1 8 . 1 . 1 15 15 GLU HA H 1 3.943 0.000 . 1 . . . . . 15 GLU HA . 52512 1 9 . 1 . 1 15 15 GLU C C 13 179.252 0.000 . 1 . . . . . 15 GLU C . 52512 1 10 . 1 . 1 15 15 GLU CA C 13 59.521 0.000 . 1 . . . . . 15 GLU CA . 52512 1 11 . 1 . 1 15 15 GLU N N 15 117.189 0.000 . 1 . . . . . 15 GLU N . 52512 1 12 . 1 . 1 16 16 ILE H H 1 7.627 0.000 . 1 . . . . . 16 ILE H . 52512 1 13 . 1 . 1 16 16 ILE HA H 1 3.885 0.000 . 1 . . . . . 16 ILE HA . 52512 1 14 . 1 . 1 16 16 ILE HB H 1 2.361 0.000 . 1 . . . . . 16 ILE HB . 52512 1 15 . 1 . 1 16 16 ILE HG12 H 1 1.495 0.000 . 2 . . . . . 16 ILE HG12 . 52512 1 16 . 1 . 1 16 16 ILE HG13 H 1 1.729 0.000 . 2 . . . . . 16 ILE HG13 . 52512 1 17 . 1 . 1 16 16 ILE HG21 H 1 0.859 0.000 . 1 . . . . . 16 ILE HG21 . 52512 1 18 . 1 . 1 16 16 ILE HG22 H 1 0.859 0.000 . 1 . . . . . 16 ILE HG22 . 52512 1 19 . 1 . 1 16 16 ILE HG23 H 1 0.859 0.000 . 1 . . . . . 16 ILE HG23 . 52512 1 20 . 1 . 1 16 16 ILE HD11 H 1 0.922 0.000 . 1 . . . . . 16 ILE HD11 . 52512 1 21 . 1 . 1 16 16 ILE HD12 H 1 0.922 0.000 . 1 . . . . . 16 ILE HD12 . 52512 1 22 . 1 . 1 16 16 ILE HD13 H 1 0.922 0.000 . 1 . . . . . 16 ILE HD13 . 52512 1 23 . 1 . 1 16 16 ILE C C 13 178.147 0.000 . 1 . . . . . 16 ILE C . 52512 1 24 . 1 . 1 16 16 ILE CA C 13 63.508 0.000 . 1 . . . . . 16 ILE CA . 52512 1 25 . 1 . 1 16 16 ILE CB C 13 36.902 0.000 . 1 . . . . . 16 ILE CB . 52512 1 26 . 1 . 1 16 16 ILE CG1 C 13 28.327 0.012 . 1 . . . . . 16 ILE CG1 . 52512 1 27 . 1 . 1 16 16 ILE CG2 C 13 18.538 0.000 . 1 . . . . . 16 ILE CG2 . 52512 1 28 . 1 . 1 16 16 ILE CD1 C 13 11.629 0.000 . 1 . . . . . 16 ILE CD1 . 52512 1 29 . 1 . 1 16 16 ILE N N 15 120.765 0.000 . 1 . . . . . 16 ILE N . 52512 1 30 . 1 . 1 17 17 LEU H H 1 8.980 0.000 . 1 . . . . . 17 LEU H . 52512 1 31 . 1 . 1 17 17 LEU HA H 1 4.295 0.000 . 1 . . . . . 17 LEU HA . 52512 1 32 . 1 . 1 17 17 LEU HB2 H 1 1.522 0.000 . 2 . . . . . 17 LEU HB2 . 52512 1 33 . 1 . 1 17 17 LEU HB3 H 1 1.670 0.000 . 2 . . . . . 17 LEU HB3 . 52512 1 34 . 1 . 1 17 17 LEU HG H 1 1.267 0.000 . 1 . . . . . 17 LEU HG . 52512 1 35 . 1 . 1 17 17 LEU HD11 H 1 1.298 0.000 . 1 . . . . . 17 LEU HD11 . 52512 1 36 . 1 . 1 17 17 LEU HD12 H 1 1.298 0.000 . 1 . . . . . 17 LEU HD12 . 52512 1 37 . 1 . 1 17 17 LEU HD13 H 1 1.298 0.000 . 1 . . . . . 17 LEU HD13 . 52512 1 38 . 1 . 1 17 17 LEU C C 13 178.387 0.000 . 1 . . . . . 17 LEU C . 52512 1 39 . 1 . 1 17 17 LEU CA C 13 58.456 0.000 . 1 . . . . . 17 LEU CA . 52512 1 40 . 1 . 1 17 17 LEU CB C 13 42.106 0.000 . 1 . . . . . 17 LEU CB . 52512 1 41 . 1 . 1 17 17 LEU CG C 13 27.235 0.000 . 1 . . . . . 17 LEU CG . 52512 1 42 . 1 . 1 17 17 LEU CD1 C 13 25.319 0.000 . 1 . . . . . 17 LEU CD1 . 52512 1 43 . 1 . 1 17 17 LEU N N 15 120.834 0.000 . 1 . . . . . 17 LEU N . 52512 1 44 . 1 . 1 18 18 GLU H H 1 8.495 0.000 . 1 . . . . . 18 GLU H . 52512 1 45 . 1 . 1 18 18 GLU HA H 1 3.912 0.000 . 1 . . . . . 18 GLU HA . 52512 1 46 . 1 . 1 18 18 GLU C C 13 178.676 0.000 . 1 . . . . . 18 GLU C . 52512 1 47 . 1 . 1 18 18 GLU CA C 13 60.516 0.000 . 1 . . . . . 18 GLU CA . 52512 1 48 . 1 . 1 18 18 GLU N N 15 118.614 0.000 . 1 . . . . . 18 GLU N . 52512 1 49 . 1 . 1 19 19 GLN H H 1 7.806 0.000 . 1 . . . . . 19 GLN H . 52512 1 50 . 1 . 1 19 19 GLN HA H 1 4.096 0.000 . 1 . . . . . 19 GLN HA . 52512 1 51 . 1 . 1 19 19 GLN HB2 H 1 2.325 0.000 . 2 . . . . . 19 GLN HB2 . 52512 1 52 . 1 . 1 19 19 GLN HB3 H 1 2.071 0.000 . 2 . . . . . 19 GLN HB3 . 52512 1 53 . 1 . 1 19 19 GLN HG2 H 1 2.427 0.000 . 2 . . . . . 19 GLN HG2 . 52512 1 54 . 1 . 1 19 19 GLN HG3 H 1 2.671 0.000 . 2 . . . . . 19 GLN HG3 . 52512 1 55 . 1 . 1 19 19 GLN C C 13 179.240 0.000 . 1 . . . . . 19 GLN C . 52512 1 56 . 1 . 1 19 19 GLN CA C 13 58.858 0.000 . 1 . . . . . 19 GLN CA . 52512 1 57 . 1 . 1 19 19 GLN CB C 13 29.152 0.000 . 1 . . . . . 19 GLN CB . 52512 1 58 . 1 . 1 19 19 GLN CG C 13 34.169 0.004 . 1 . . . . . 19 GLN CG . 52512 1 59 . 1 . 1 19 19 GLN N N 15 118.460 0.001 . 1 . . . . . 19 GLN N . 52512 1 60 . 1 . 1 20 20 TRP H H 1 9.050 0.000 . 1 . . . . . 20 TRP H . 52512 1 61 . 1 . 1 20 20 TRP HA H 1 4.067 0.000 . 1 . . . . . 20 TRP HA . 52512 1 62 . 1 . 1 20 20 TRP HB2 H 1 3.039 0.000 . 2 . . . . . 20 TRP HB2 . 52512 1 63 . 1 . 1 20 20 TRP HB3 H 1 3.616 0.000 . 2 . . . . . 20 TRP HB3 . 52512 1 64 . 1 . 1 20 20 TRP C C 13 177.155 0.000 . 1 . . . . . 20 TRP C . 52512 1 65 . 1 . 1 20 20 TRP CA C 13 62.331 0.000 . 1 . . . . . 20 TRP CA . 52512 1 66 . 1 . 1 20 20 TRP CB C 13 29.231 0.028 . 1 . . . . . 20 TRP CB . 52512 1 67 . 1 . 1 20 20 TRP N N 15 124.355 0.001 . 1 . . . . . 20 TRP N . 52512 1 68 . 1 . 1 21 21 VAL H H 1 9.278 0.000 . 1 . . . . . 21 VAL H . 52512 1 69 . 1 . 1 21 21 VAL HA H 1 3.331 0.000 . 1 . . . . . 21 VAL HA . 52512 1 70 . 1 . 1 21 21 VAL HB H 1 2.344 0.000 . 1 . . . . . 21 VAL HB . 52512 1 71 . 1 . 1 21 21 VAL HG11 H 1 1.127 0.000 . 2 . . . . . 21 VAL HG11 . 52512 1 72 . 1 . 1 21 21 VAL HG12 H 1 1.127 0.000 . 2 . . . . . 21 VAL HG12 . 52512 1 73 . 1 . 1 21 21 VAL HG13 H 1 1.127 0.000 . 2 . . . . . 21 VAL HG13 . 52512 1 74 . 1 . 1 21 21 VAL HG21 H 1 1.392 0.000 . 2 . . . . . 21 VAL HG21 . 52512 1 75 . 1 . 1 21 21 VAL HG22 H 1 1.392 0.000 . 2 . . . . . 21 VAL HG22 . 52512 1 76 . 1 . 1 21 21 VAL HG23 H 1 1.392 0.000 . 2 . . . . . 21 VAL HG23 . 52512 1 77 . 1 . 1 21 21 VAL C C 13 178.804 0.000 . 1 . . . . . 21 VAL C . 52512 1 78 . 1 . 1 21 21 VAL CA C 13 66.458 0.000 . 1 . . . . . 21 VAL CA . 52512 1 79 . 1 . 1 21 21 VAL CB C 13 31.943 0.000 . 1 . . . . . 21 VAL CB . 52512 1 80 . 1 . 1 21 21 VAL CG1 C 13 22.070 0.000 . 2 . . . . . 21 VAL CG1 . 52512 1 81 . 1 . 1 21 21 VAL CG2 C 13 23.929 0.000 . 2 . . . . . 21 VAL CG2 . 52512 1 82 . 1 . 1 21 21 VAL N N 15 117.717 0.000 . 1 . . . . . 21 VAL N . 52512 1 83 . 1 . 1 22 22 ALA H H 1 8.207 0.000 . 1 . . . . . 22 ALA H . 52512 1 84 . 1 . 1 22 22 ALA HA H 1 4.105 0.000 . 1 . . . . . 22 ALA HA . 52512 1 85 . 1 . 1 22 22 ALA HB1 H 1 1.485 0.000 . 1 . . . . . 22 ALA HB1 . 52512 1 86 . 1 . 1 22 22 ALA HB2 H 1 1.485 0.000 . 1 . . . . . 22 ALA HB2 . 52512 1 87 . 1 . 1 22 22 ALA HB3 H 1 1.485 0.000 . 1 . . . . . 22 ALA HB3 . 52512 1 88 . 1 . 1 22 22 ALA C C 13 181.358 0.000 . 1 . . . . . 22 ALA C . 52512 1 89 . 1 . 1 22 22 ALA CA C 13 55.080 0.000 . 1 . . . . . 22 ALA CA . 52512 1 90 . 1 . 1 22 22 ALA CB C 13 18.214 0.000 . 1 . . . . . 22 ALA CB . 52512 1 91 . 1 . 1 22 22 ALA N N 15 121.814 0.000 . 1 . . . . . 22 ALA N . 52512 1 92 . 1 . 1 23 23 GLY H H 1 8.298 0.000 . 1 . . . . . 23 GLY H . 52512 1 93 . 1 . 1 23 23 GLY HA2 H 1 3.470 0.000 . 2 . . . . . 23 GLY HA2 . 52512 1 94 . 1 . 1 23 23 GLY HA3 H 1 3.986 0.000 . 2 . . . . . 23 GLY HA3 . 52512 1 95 . 1 . 1 23 23 GLY C C 13 174.882 0.000 . 1 . . . . . 23 GLY C . 52512 1 96 . 1 . 1 23 23 GLY CA C 13 47.127 0.003 . 1 . . . . . 23 GLY CA . 52512 1 97 . 1 . 1 23 23 GLY N N 15 108.345 0.001 . 1 . . . . . 23 GLY N . 52512 1 98 . 1 . 1 24 24 ARG H H 1 8.150 0.000 . 1 . . . . . 24 ARG H . 52512 1 99 . 1 . 1 24 24 ARG HA H 1 3.534 0.003 . 1 . . . . . 24 ARG HA . 52512 1 100 . 1 . 1 24 24 ARG HB2 H 1 1.626 0.024 . 1 . . . . . 24 ARG HB2 . 52512 1 101 . 1 . 1 24 24 ARG HD2 H 1 2.865 0.000 . 1 . . . . . 24 ARG HD2 . 52512 1 102 . 1 . 1 24 24 ARG C C 13 178.899 0.000 . 1 . . . . . 24 ARG C . 52512 1 103 . 1 . 1 24 24 ARG CA C 13 59.087 0.058 . 1 . . . . . 24 ARG CA . 52512 1 104 . 1 . 1 24 24 ARG CB C 13 29.626 0.064 . 1 . . . . . 24 ARG CB . 52512 1 105 . 1 . 1 24 24 ARG CG C 13 27.005 0.000 . 1 . . . . . 24 ARG CG . 52512 1 106 . 1 . 1 24 24 ARG CD C 13 41.982 0.000 . 1 . . . . . 24 ARG CD . 52512 1 107 . 1 . 1 24 24 ARG N N 15 122.705 0.001 . 1 . . . . . 24 ARG N . 52512 1 108 . 1 . 1 25 25 LYS H H 1 7.817 0.000 . 1 . . . . . 25 LYS H . 52512 1 109 . 1 . 1 25 25 LYS HA H 1 3.906 0.000 . 1 . . . . . 25 LYS HA . 52512 1 110 . 1 . 1 25 25 LYS HG2 H 1 1.297 0.000 . 1 . . . . . 25 LYS HG2 . 52512 1 111 . 1 . 1 25 25 LYS C C 13 177.997 0.000 . 1 . . . . . 25 LYS C . 52512 1 112 . 1 . 1 25 25 LYS CA C 13 59.115 0.000 . 1 . . . . . 25 LYS CA . 52512 1 113 . 1 . 1 25 25 LYS CB C 13 32.536 0.000 . 1 . . . . . 25 LYS CB . 52512 1 114 . 1 . 1 25 25 LYS CG C 13 24.368 0.000 . 1 . . . . . 25 LYS CG . 52512 1 115 . 1 . 1 25 25 LYS CD C 13 28.976 0.000 . 1 . . . . . 25 LYS CD . 52512 1 116 . 1 . 1 25 25 LYS N N 15 121.426 0.000 . 1 . . . . . 25 LYS N . 52512 1 117 . 1 . 1 26 26 LYS H H 1 7.636 0.000 . 1 . . . . . 26 LYS H . 52512 1 118 . 1 . 1 26 26 LYS C C 13 179.117 0.000 . 1 . . . . . 26 LYS C . 52512 1 119 . 1 . 1 26 26 LYS CA C 13 59.592 0.000 . 1 . . . . . 26 LYS CA . 52512 1 120 . 1 . 1 26 26 LYS N N 15 118.943 0.000 . 1 . . . . . 26 LYS N . 52512 1 121 . 1 . 1 27 27 LEU H H 1 8.104 0.000 . 1 . . . . . 27 LEU H . 52512 1 122 . 1 . 1 27 27 LEU HA H 1 4.049 0.000 . 1 . . . . . 27 LEU HA . 52512 1 123 . 1 . 1 27 27 LEU HB2 H 1 1.762 0.000 . 1 . . . . . 27 LEU HB2 . 52512 1 124 . 1 . 1 27 27 LEU HG H 1 1.894 0.000 . 1 . . . . . 27 LEU HG . 52512 1 125 . 1 . 1 27 27 LEU HD11 H 1 0.757 0.000 . 2 . . . . . 27 LEU HD11 . 52512 1 126 . 1 . 1 27 27 LEU HD12 H 1 0.757 0.000 . 2 . . . . . 27 LEU HD12 . 52512 1 127 . 1 . 1 27 27 LEU HD13 H 1 0.757 0.000 . 2 . . . . . 27 LEU HD13 . 52512 1 128 . 1 . 1 27 27 LEU HD21 H 1 0.654 0.000 . 2 . . . . . 27 LEU HD21 . 52512 1 129 . 1 . 1 27 27 LEU HD22 H 1 0.654 0.000 . 2 . . . . . 27 LEU HD22 . 52512 1 130 . 1 . 1 27 27 LEU HD23 H 1 0.654 0.000 . 2 . . . . . 27 LEU HD23 . 52512 1 131 . 1 . 1 27 27 LEU C C 13 179.461 0.000 . 1 . . . . . 27 LEU C . 52512 1 132 . 1 . 1 27 27 LEU CA C 13 57.904 0.000 . 1 . . . . . 27 LEU CA . 52512 1 133 . 1 . 1 27 27 LEU CB C 13 42.566 0.000 . 1 . . . . . 27 LEU CB . 52512 1 134 . 1 . 1 27 27 LEU CG C 13 26.735 0.000 . 1 . . . . . 27 LEU CG . 52512 1 135 . 1 . 1 27 27 LEU CD1 C 13 24.324 0.000 . 2 . . . . . 27 LEU CD1 . 52512 1 136 . 1 . 1 27 27 LEU CD2 C 13 26.725 0.000 . 2 . . . . . 27 LEU CD2 . 52512 1 137 . 1 . 1 27 27 LEU N N 15 119.339 0.000 . 1 . . . . . 27 LEU N . 52512 1 138 . 1 . 1 28 28 GLU H H 1 8.557 0.000 . 1 . . . . . 28 GLU H . 52512 1 139 . 1 . 1 28 28 GLU HA H 1 3.912 0.000 . 1 . . . . . 28 GLU HA . 52512 1 140 . 1 . 1 28 28 GLU HB2 H 1 2.207 0.000 . 2 . . . . . 28 GLU HB2 . 52512 1 141 . 1 . 1 28 28 GLU HB3 H 1 2.005 0.000 . 2 . . . . . 28 GLU HB3 . 52512 1 142 . 1 . 1 28 28 GLU HG2 H 1 2.154 0.000 . 2 . . . . . 28 GLU HG2 . 52512 1 143 . 1 . 1 28 28 GLU HG3 H 1 2.454 0.000 . 2 . . . . . 28 GLU HG3 . 52512 1 144 . 1 . 1 28 28 GLU C C 13 179.133 0.000 . 1 . . . . . 28 GLU C . 52512 1 145 . 1 . 1 28 28 GLU CA C 13 60.034 0.000 . 1 . . . . . 28 GLU CA . 52512 1 146 . 1 . 1 28 28 GLU CB C 13 29.553 0.007 . 1 . . . . . 28 GLU CB . 52512 1 147 . 1 . 1 28 28 GLU CG C 13 36.229 0.005 . 1 . . . . . 28 GLU CG . 52512 1 148 . 1 . 1 28 28 GLU N N 15 117.957 0.000 . 1 . . . . . 28 GLU N . 52512 1 149 . 1 . 1 29 29 GLU H H 1 8.836 0.000 . 1 . . . . . 29 GLU H . 52512 1 150 . 1 . 1 29 29 GLU HA H 1 3.868 0.000 . 1 . . . . . 29 GLU HA . 52512 1 151 . 1 . 1 29 29 GLU C C 13 179.196 0.000 . 1 . . . . . 29 GLU C . 52512 1 152 . 1 . 1 29 29 GLU CA C 13 60.633 0.000 . 1 . . . . . 29 GLU CA . 52512 1 153 . 1 . 1 29 29 GLU N N 15 120.408 0.001 . 1 . . . . . 29 GLU N . 52512 1 154 . 1 . 1 30 30 LEU H H 1 7.793 0.000 . 1 . . . . . 30 LEU H . 52512 1 155 . 1 . 1 30 30 LEU HA H 1 3.843 0.000 . 1 . . . . . 30 LEU HA . 52512 1 156 . 1 . 1 30 30 LEU C C 13 178.096 0.000 . 1 . . . . . 30 LEU C . 52512 1 157 . 1 . 1 30 30 LEU CA C 13 59.434 0.000 . 1 . . . . . 30 LEU CA . 52512 1 158 . 1 . 1 30 30 LEU CB C 13 42.198 0.000 . 1 . . . . . 30 LEU CB . 52512 1 159 . 1 . 1 30 30 LEU N N 15 119.957 0.002 . 1 . . . . . 30 LEU N . 52512 1 160 . 1 . 1 31 31 GLU H H 1 7.852 0.000 . 1 . . . . . 31 GLU H . 52512 1 161 . 1 . 1 31 31 GLU HA H 1 4.102 0.000 . 1 . . . . . 31 GLU HA . 52512 1 162 . 1 . 1 31 31 GLU CA C 13 59.668 0.000 . 1 . . . . . 31 GLU CA . 52512 1 163 . 1 . 1 31 31 GLU N N 15 119.057 0.002 . 1 . . . . . 31 GLU N . 52512 1 164 . 1 . 1 32 32 ARG C C 13 179.002 0.000 . 1 . . . . . 32 ARG C . 52512 1 165 . 1 . 1 32 32 ARG CA C 13 59.493 0.000 . 1 . . . . . 32 ARG CA . 52512 1 166 . 1 . 1 33 33 ASP H H 1 8.373 0.000 . 1 . . . . . 33 ASP H . 52512 1 167 . 1 . 1 33 33 ASP HA H 1 4.519 0.000 . 1 . . . . . 33 ASP HA . 52512 1 168 . 1 . 1 33 33 ASP HB2 H 1 2.589 0.000 . 2 . . . . . 33 ASP HB2 . 52512 1 169 . 1 . 1 33 33 ASP HB3 H 1 2.789 0.000 . 2 . . . . . 33 ASP HB3 . 52512 1 170 . 1 . 1 33 33 ASP C C 13 179.924 0.000 . 1 . . . . . 33 ASP C . 52512 1 171 . 1 . 1 33 33 ASP CA C 13 57.118 0.000 . 1 . . . . . 33 ASP CA . 52512 1 172 . 1 . 1 33 33 ASP CB C 13 40.265 0.001 . 1 . . . . . 33 ASP CB . 52512 1 173 . 1 . 1 33 33 ASP N N 15 121.538 0.000 . 1 . . . . . 33 ASP N . 52512 1 174 . 1 . 1 34 34 LEU H H 1 9.198 0.000 . 1 . . . . . 34 LEU H . 52512 1 175 . 1 . 1 34 34 LEU HA H 1 3.841 0.000 . 1 . . . . . 34 LEU HA . 52512 1 176 . 1 . 1 34 34 LEU C C 13 179.117 0.000 . 1 . . . . . 34 LEU C . 52512 1 177 . 1 . 1 34 34 LEU CA C 13 59.243 0.000 . 1 . . . . . 34 LEU CA . 52512 1 178 . 1 . 1 34 34 LEU CB C 13 42.062 0.000 . 1 . . . . . 34 LEU CB . 52512 1 179 . 1 . 1 34 34 LEU N N 15 126.214 0.000 . 1 . . . . . 34 LEU N . 52512 1 180 . 1 . 1 35 35 ARG C C 13 178.752 0.000 . 1 . . . . . 35 ARG C . 52512 1 181 . 1 . 1 35 35 ARG CA C 13 59.554 0.000 . 1 . . . . . 35 ARG CA . 52512 1 182 . 1 . 1 36 36 LYS H H 1 7.862 0.000 . 1 . . . . . 36 LYS H . 52512 1 183 . 1 . 1 36 36 LYS HA H 1 4.065 0.005 . 1 . . . . . 36 LYS HA . 52512 1 184 . 1 . 1 36 36 LYS HB2 H 1 1.812 0.011 . 2 . . . . . 36 LYS HB2 . 52512 1 185 . 1 . 1 36 36 LYS HB3 H 1 2.059 0.003 . 2 . . . . . 36 LYS HB3 . 52512 1 186 . 1 . 1 36 36 LYS HG2 H 1 1.376 0.000 . 1 . . . . . 36 LYS HG2 . 52512 1 187 . 1 . 1 36 36 LYS HD2 H 1 1.679 0.003 . 1 . . . . . 36 LYS HD2 . 52512 1 188 . 1 . 1 36 36 LYS HE2 H 1 2.861 0.000 . 1 . . . . . 36 LYS HE2 . 52512 1 189 . 1 . 1 36 36 LYS C C 13 179.327 0.000 . 1 . . . . . 36 LYS C . 52512 1 190 . 1 . 1 36 36 LYS CA C 13 58.348 0.026 . 1 . . . . . 36 LYS CA . 52512 1 191 . 1 . 1 36 36 LYS CB C 13 31.572 0.031 . 1 . . . . . 36 LYS CB . 52512 1 192 . 1 . 1 36 36 LYS CG C 13 24.374 0.000 . 1 . . . . . 36 LYS CG . 52512 1 193 . 1 . 1 36 36 LYS CD C 13 28.697 0.044 . 1 . . . . . 36 LYS CD . 52512 1 194 . 1 . 1 36 36 LYS CE C 13 42.037 0.000 . 1 . . . . . 36 LYS CE . 52512 1 195 . 1 . 1 36 36 LYS N N 15 120.327 0.000 . 1 . . . . . 36 LYS N . 52512 1 196 . 1 . 1 37 37 THR H H 1 8.397 0.000 . 1 . . . . . 37 THR H . 52512 1 197 . 1 . 1 37 37 THR HA H 1 3.806 0.002 . 1 . . . . . 37 THR HA . 52512 1 198 . 1 . 1 37 37 THR HB H 1 4.096 0.007 . 1 . . . . . 37 THR HB . 52512 1 199 . 1 . 1 37 37 THR HG21 H 1 1.088 0.000 . 1 . . . . . 37 THR HG21 . 52512 1 200 . 1 . 1 37 37 THR HG22 H 1 1.088 0.000 . 1 . . . . . 37 THR HG22 . 52512 1 201 . 1 . 1 37 37 THR HG23 H 1 1.088 0.000 . 1 . . . . . 37 THR HG23 . 52512 1 202 . 1 . 1 37 37 THR C C 13 176.126 0.000 . 1 . . . . . 37 THR C . 52512 1 203 . 1 . 1 37 37 THR CA C 13 67.681 0.005 . 1 . . . . . 37 THR CA . 52512 1 204 . 1 . 1 37 37 THR CB C 13 68.536 0.008 . 1 . . . . . 37 THR CB . 52512 1 205 . 1 . 1 37 37 THR CG2 C 13 21.673 0.000 . 1 . . . . . 37 THR CG2 . 52512 1 206 . 1 . 1 37 37 THR N N 15 118.470 0.000 . 1 . . . . . 37 THR N . 52512 1 207 . 1 . 1 38 38 LYS H H 1 8.571 0.000 . 1 . . . . . 38 LYS H . 52512 1 208 . 1 . 1 38 38 LYS HA H 1 3.810 0.000 . 1 . . . . . 38 LYS HA . 52512 1 209 . 1 . 1 38 38 LYS C C 13 178.096 0.000 . 1 . . . . . 38 LYS C . 52512 1 210 . 1 . 1 38 38 LYS CA C 13 60.739 0.001 . 1 . . . . . 38 LYS CA . 52512 1 211 . 1 . 1 38 38 LYS N N 15 121.225 0.000 . 1 . . . . . 38 LYS N . 52512 1 212 . 1 . 1 39 39 LYS H H 1 7.757 0.000 . 1 . . . . . 39 LYS H . 52512 1 213 . 1 . 1 39 39 LYS N N 15 119.000 0.000 . 1 . . . . . 39 LYS N . 52512 1 214 . 1 . 1 43 43 LYS C C 13 178.644 0.000 . 1 . . . . . 43 LYS C . 52512 1 215 . 1 . 1 43 43 LYS CA C 13 59.346 0.000 . 1 . . . . . 43 LYS CA . 52512 1 216 . 1 . 1 44 44 ILE H H 1 7.942 0.000 . 1 . . . . . 44 ILE H . 52512 1 217 . 1 . 1 44 44 ILE HA H 1 3.697 0.000 . 1 . . . . . 44 ILE HA . 52512 1 218 . 1 . 1 44 44 ILE HB H 1 1.969 0.000 . 1 . . . . . 44 ILE HB . 52512 1 219 . 1 . 1 44 44 ILE HG12 H 1 1.107 0.000 . 1 . . . . . 44 ILE HG12 . 52512 1 220 . 1 . 1 44 44 ILE HG21 H 1 0.913 0.000 . 1 . . . . . 44 ILE HG21 . 52512 1 221 . 1 . 1 44 44 ILE HG22 H 1 0.913 0.000 . 1 . . . . . 44 ILE HG22 . 52512 1 222 . 1 . 1 44 44 ILE HG23 H 1 0.913 0.000 . 1 . . . . . 44 ILE HG23 . 52512 1 223 . 1 . 1 44 44 ILE HD11 H 1 0.907 0.000 . 1 . . . . . 44 ILE HD11 . 52512 1 224 . 1 . 1 44 44 ILE HD12 H 1 0.907 0.000 . 1 . . . . . 44 ILE HD12 . 52512 1 225 . 1 . 1 44 44 ILE HD13 H 1 0.907 0.000 . 1 . . . . . 44 ILE HD13 . 52512 1 226 . 1 . 1 44 44 ILE C C 13 179.260 0.000 . 1 . . . . . 44 ILE C . 52512 1 227 . 1 . 1 44 44 ILE CA C 13 65.632 0.000 . 1 . . . . . 44 ILE CA . 52512 1 228 . 1 . 1 44 44 ILE CB C 13 38.399 0.000 . 1 . . . . . 44 ILE CB . 52512 1 229 . 1 . 1 44 44 ILE CG1 C 13 29.297 0.000 . 1 . . . . . 44 ILE CG1 . 52512 1 230 . 1 . 1 44 44 ILE CG2 C 13 18.122 0.000 . 1 . . . . . 44 ILE CG2 . 52512 1 231 . 1 . 1 44 44 ILE CD1 C 13 14.201 0.000 . 1 . . . . . 44 ILE CD1 . 52512 1 232 . 1 . 1 44 44 ILE N N 15 117.170 0.001 . 1 . . . . . 44 ILE N . 52512 1 233 . 1 . 1 45 45 GLU H H 1 8.354 0.000 . 1 . . . . . 45 GLU H . 52512 1 234 . 1 . 1 45 45 GLU HA H 1 3.619 0.000 . 1 . . . . . 45 GLU HA . 52512 1 235 . 1 . 1 45 45 GLU HB2 H 1 1.873 0.000 . 2 . . . . . 45 GLU HB2 . 52512 1 236 . 1 . 1 45 45 GLU HB3 H 1 2.086 0.000 . 2 . . . . . 45 GLU HB3 . 52512 1 237 . 1 . 1 45 45 GLU HG2 H 1 1.868 0.000 . 2 . . . . . 45 GLU HG2 . 52512 1 238 . 1 . 1 45 45 GLU HG3 H 1 2.815 0.000 . 2 . . . . . 45 GLU HG3 . 52512 1 239 . 1 . 1 45 45 GLU C C 13 179.141 0.000 . 1 . . . . . 45 GLU C . 52512 1 240 . 1 . 1 45 45 GLU CA C 13 60.099 0.000 . 1 . . . . . 45 GLU CA . 52512 1 241 . 1 . 1 45 45 GLU CB C 13 28.891 0.000 . 1 . . . . . 45 GLU CB . 52512 1 242 . 1 . 1 45 45 GLU CG C 13 37.930 0.005 . 1 . . . . . 45 GLU CG . 52512 1 243 . 1 . 1 45 45 GLU N N 15 119.930 0.002 . 1 . . . . . 45 GLU N . 52512 1 244 . 1 . 1 46 46 ASP H H 1 8.770 0.000 . 1 . . . . . 46 ASP H . 52512 1 245 . 1 . 1 46 46 ASP HA H 1 4.263 0.000 . 1 . . . . . 46 ASP HA . 52512 1 246 . 1 . 1 46 46 ASP HB2 H 1 2.899 0.000 . 2 . . . . . 46 ASP HB2 . 52512 1 247 . 1 . 1 46 46 ASP HB3 H 1 2.592 0.000 . 2 . . . . . 46 ASP HB3 . 52512 1 248 . 1 . 1 46 46 ASP C C 13 178.609 0.000 . 1 . . . . . 46 ASP C . 52512 1 249 . 1 . 1 46 46 ASP CA C 13 57.077 0.000 . 1 . . . . . 46 ASP CA . 52512 1 250 . 1 . 1 46 46 ASP CB C 13 40.539 0.003 . 1 . . . . . 46 ASP CB . 52512 1 251 . 1 . 1 46 46 ASP N N 15 120.761 0.001 . 1 . . . . . 46 ASP N . 52512 1 252 . 1 . 1 47 47 GLU H H 1 7.658 0.000 . 1 . . . . . 47 GLU H . 52512 1 253 . 1 . 1 47 47 GLU HA H 1 4.174 0.000 . 1 . . . . . 47 GLU HA . 52512 1 254 . 1 . 1 47 47 GLU HB2 H 1 1.918 0.000 . 2 . . . . . 47 GLU HB2 . 52512 1 255 . 1 . 1 47 47 GLU HB3 H 1 2.061 0.000 . 2 . . . . . 47 GLU HB3 . 52512 1 256 . 1 . 1 47 47 GLU HG2 H 1 2.587 0.000 . 2 . . . . . 47 GLU HG2 . 52512 1 257 . 1 . 1 47 47 GLU HG3 H 1 2.232 0.000 . 2 . . . . . 47 GLU HG3 . 52512 1 258 . 1 . 1 47 47 GLU C C 13 176.108 0.000 . 1 . . . . . 47 GLU C . 52512 1 259 . 1 . 1 47 47 GLU CA C 13 56.945 0.000 . 1 . . . . . 47 GLU CA . 52512 1 260 . 1 . 1 47 47 GLU CB C 13 31.001 0.012 . 1 . . . . . 47 GLU CB . 52512 1 261 . 1 . 1 47 47 GLU CG C 13 36.956 0.006 . 1 . . . . . 47 GLU CG . 52512 1 262 . 1 . 1 47 47 GLU N N 15 114.708 0.000 . 1 . . . . . 47 GLU N . 52512 1 263 . 1 . 1 48 48 ASN H H 1 7.179 0.000 . 1 . . . . . 48 ASN H . 52512 1 264 . 1 . 1 48 48 ASN HA H 1 5.154 0.000 . 1 . . . . . 48 ASN HA . 52512 1 265 . 1 . 1 48 48 ASN HB2 H 1 2.381 0.000 . 1 . . . . . 48 ASN HB2 . 52512 1 266 . 1 . 1 48 48 ASN CA C 13 51.370 0.000 . 1 . . . . . 48 ASN CA . 52512 1 267 . 1 . 1 48 48 ASN CB C 13 38.970 0.000 . 1 . . . . . 48 ASN CB . 52512 1 268 . 1 . 1 48 48 ASN N N 15 116.100 0.000 . 1 . . . . . 48 ASN N . 52512 1 269 . 1 . 1 49 49 PRO HA H 1 4.322 0.000 . 1 . . . . . 49 PRO HA . 52512 1 270 . 1 . 1 49 49 PRO HB2 H 1 1.957 0.000 . 2 . . . . . 49 PRO HB2 . 52512 1 271 . 1 . 1 49 49 PRO HB3 H 1 2.369 0.000 . 2 . . . . . 49 PRO HB3 . 52512 1 272 . 1 . 1 49 49 PRO HG2 H 1 1.997 0.000 . 1 . . . . . 49 PRO HG2 . 52512 1 273 . 1 . 1 49 49 PRO HD2 H 1 3.827 0.000 . 2 . . . . . 49 PRO HD2 . 52512 1 274 . 1 . 1 49 49 PRO HD3 H 1 3.417 0.000 . 2 . . . . . 49 PRO HD3 . 52512 1 275 . 1 . 1 49 49 PRO C C 13 177.441 0.000 . 1 . . . . . 49 PRO C . 52512 1 276 . 1 . 1 49 49 PRO CA C 13 65.055 0.000 . 1 . . . . . 49 PRO CA . 52512 1 277 . 1 . 1 49 49 PRO CB C 13 31.518 0.003 . 1 . . . . . 49 PRO CB . 52512 1 278 . 1 . 1 49 49 PRO CG C 13 27.468 0.000 . 1 . . . . . 49 PRO CG . 52512 1 279 . 1 . 1 49 49 PRO CD C 13 50.499 0.002 . 1 . . . . . 49 PRO CD . 52512 1 280 . 1 . 1 50 50 TRP H H 1 6.846 0.000 . 1 . . . . . 50 TRP H . 52512 1 281 . 1 . 1 50 50 TRP HA H 1 4.521 0.000 . 1 . . . . . 50 TRP HA . 52512 1 282 . 1 . 1 50 50 TRP HB2 H 1 3.132 0.000 . 2 . . . . . 50 TRP HB2 . 52512 1 283 . 1 . 1 50 50 TRP HB3 H 1 3.470 0.000 . 2 . . . . . 50 TRP HB3 . 52512 1 284 . 1 . 1 50 50 TRP C C 13 178.322 0.000 . 1 . . . . . 50 TRP C . 52512 1 285 . 1 . 1 50 50 TRP CA C 13 56.048 0.000 . 1 . . . . . 50 TRP CA . 52512 1 286 . 1 . 1 50 50 TRP CB C 13 27.553 0.014 . 1 . . . . . 50 TRP CB . 52512 1 287 . 1 . 1 50 50 TRP N N 15 117.418 0.000 . 1 . . . . . 50 TRP N . 52512 1 288 . 1 . 1 51 51 LEU H H 1 7.267 0.000 . 1 . . . . . 51 LEU H . 52512 1 289 . 1 . 1 51 51 LEU HA H 1 3.254 0.000 . 1 . . . . . 51 LEU HA . 52512 1 290 . 1 . 1 51 51 LEU HB2 H 1 1.025 0.000 . 2 . . . . . 51 LEU HB2 . 52512 1 291 . 1 . 1 51 51 LEU HB3 H 1 0.095 0.000 . 2 . . . . . 51 LEU HB3 . 52512 1 292 . 1 . 1 51 51 LEU HG H 1 -0.071 0.000 . 1 . . . . . 51 LEU HG . 52512 1 293 . 1 . 1 51 51 LEU HD11 H 1 -0.547 0.000 . 2 . . . . . 51 LEU HD11 . 52512 1 294 . 1 . 1 51 51 LEU HD12 H 1 -0.547 0.000 . 2 . . . . . 51 LEU HD12 . 52512 1 295 . 1 . 1 51 51 LEU HD13 H 1 -0.547 0.000 . 2 . . . . . 51 LEU HD13 . 52512 1 296 . 1 . 1 51 51 LEU HD21 H 1 -0.509 0.000 . 2 . . . . . 51 LEU HD21 . 52512 1 297 . 1 . 1 51 51 LEU HD22 H 1 -0.509 0.000 . 2 . . . . . 51 LEU HD22 . 52512 1 298 . 1 . 1 51 51 LEU HD23 H 1 -0.509 0.000 . 2 . . . . . 51 LEU HD23 . 52512 1 299 . 1 . 1 51 51 LEU C C 13 179.266 0.000 . 1 . . . . . 51 LEU C . 52512 1 300 . 1 . 1 51 51 LEU CA C 13 57.440 0.000 . 1 . . . . . 51 LEU CA . 52512 1 301 . 1 . 1 51 51 LEU CB C 13 40.765 0.000 . 1 . . . . . 51 LEU CB . 52512 1 302 . 1 . 1 51 51 LEU CG C 13 26.145 0.000 . 1 . . . . . 51 LEU CG . 52512 1 303 . 1 . 1 51 51 LEU CD1 C 13 22.858 0.000 . 2 . . . . . 51 LEU CD1 . 52512 1 304 . 1 . 1 51 51 LEU CD2 C 13 26.166 0.000 . 2 . . . . . 51 LEU CD2 . 52512 1 305 . 1 . 1 51 51 LEU N N 15 124.145 0.000 . 1 . . . . . 51 LEU N . 52512 1 306 . 1 . 1 52 52 GLY H H 1 7.978 0.000 . 1 . . . . . 52 GLY H . 52512 1 307 . 1 . 1 52 52 GLY HA2 H 1 3.918 0.000 . 2 . . . . . 52 GLY HA2 . 52512 1 308 . 1 . 1 52 52 GLY HA3 H 1 3.508 0.000 . 2 . . . . . 52 GLY HA3 . 52512 1 309 . 1 . 1 52 52 GLY C C 13 176.595 0.000 . 1 . . . . . 52 GLY C . 52512 1 310 . 1 . 1 52 52 GLY CA C 13 47.261 0.000 . 1 . . . . . 52 GLY CA . 52512 1 311 . 1 . 1 52 52 GLY N N 15 107.843 0.000 . 1 . . . . . 52 GLY N . 52512 1 312 . 1 . 1 53 53 ASN H H 1 7.486 0.000 . 1 . . . . . 53 ASN H . 52512 1 313 . 1 . 1 53 53 ASN HA H 1 4.510 0.000 . 1 . . . . . 53 ASN HA . 52512 1 314 . 1 . 1 53 53 ASN HB2 H 1 2.931 0.000 . 2 . . . . . 53 ASN HB2 . 52512 1 315 . 1 . 1 53 53 ASN HB3 H 1 2.746 0.000 . 2 . . . . . 53 ASN HB3 . 52512 1 316 . 1 . 1 53 53 ASN C C 13 178.010 0.000 . 1 . . . . . 53 ASN C . 52512 1 317 . 1 . 1 53 53 ASN CA C 13 56.000 0.000 . 1 . . . . . 53 ASN CA . 52512 1 318 . 1 . 1 53 53 ASN CB C 13 38.325 0.013 . 1 . . . . . 53 ASN CB . 52512 1 319 . 1 . 1 53 53 ASN N N 15 119.398 0.000 . 1 . . . . . 53 ASN N . 52512 1 320 . 1 . 1 54 54 ILE H H 1 7.050 0.000 . 1 . . . . . 54 ILE H . 52512 1 321 . 1 . 1 54 54 ILE HA H 1 3.512 0.000 . 1 . . . . . 54 ILE HA . 52512 1 322 . 1 . 1 54 54 ILE HB H 1 2.053 0.000 . 1 . . . . . 54 ILE HB . 52512 1 323 . 1 . 1 54 54 ILE HG21 H 1 0.751 0.000 . 1 . . . . . 54 ILE HG21 . 52512 1 324 . 1 . 1 54 54 ILE HG22 H 1 0.751 0.000 . 1 . . . . . 54 ILE HG22 . 52512 1 325 . 1 . 1 54 54 ILE HG23 H 1 0.751 0.000 . 1 . . . . . 54 ILE HG23 . 52512 1 326 . 1 . 1 54 54 ILE C C 13 177.264 0.000 . 1 . . . . . 54 ILE C . 52512 1 327 . 1 . 1 54 54 ILE CA C 13 64.304 0.000 . 1 . . . . . 54 ILE CA . 52512 1 328 . 1 . 1 54 54 ILE CB C 13 35.485 0.000 . 1 . . . . . 54 ILE CB . 52512 1 329 . 1 . 1 54 54 ILE CG1 C 13 28.750 0.000 . 1 . . . . . 54 ILE CG1 . 52512 1 330 . 1 . 1 54 54 ILE CG2 C 13 16.662 0.000 . 1 . . . . . 54 ILE CG2 . 52512 1 331 . 1 . 1 54 54 ILE N N 15 119.496 0.000 . 1 . . . . . 54 ILE N . 52512 1 332 . 1 . 1 55 55 LYS H H 1 8.216 0.000 . 1 . . . . . 55 LYS H . 52512 1 333 . 1 . 1 55 55 LYS HA H 1 3.766 0.000 . 1 . . . . . 55 LYS HA . 52512 1 334 . 1 . 1 55 55 LYS C C 13 179.398 0.000 . 1 . . . . . 55 LYS C . 52512 1 335 . 1 . 1 55 55 LYS CA C 13 60.882 0.000 . 1 . . . . . 55 LYS CA . 52512 1 336 . 1 . 1 55 55 LYS N N 15 119.363 0.001 . 1 . . . . . 55 LYS N . 52512 1 337 . 1 . 1 56 56 GLY H H 1 7.692 0.000 . 1 . . . . . 56 GLY H . 52512 1 338 . 1 . 1 56 56 GLY HA2 H 1 3.800 0.000 . 2 . . . . . 56 GLY HA2 . 52512 1 339 . 1 . 1 56 56 GLY HA3 H 1 3.850 0.000 . 2 . . . . . 56 GLY HA3 . 52512 1 340 . 1 . 1 56 56 GLY C C 13 176.162 0.000 . 1 . . . . . 56 GLY C . 52512 1 341 . 1 . 1 56 56 GLY CA C 13 47.068 0.000 . 1 . . . . . 56 GLY CA . 52512 1 342 . 1 . 1 56 56 GLY N N 15 105.420 0.000 . 1 . . . . . 56 GLY N . 52512 1 343 . 1 . 1 57 57 ILE H H 1 7.432 0.000 . 1 . . . . . 57 ILE H . 52512 1 344 . 1 . 1 57 57 ILE HA H 1 3.610 0.000 . 1 . . . . . 57 ILE HA . 52512 1 345 . 1 . 1 57 57 ILE HB H 1 1.856 0.000 . 1 . . . . . 57 ILE HB . 52512 1 346 . 1 . 1 57 57 ILE HG12 H 1 0.917 0.000 . 1 . . . . . 57 ILE HG12 . 52512 1 347 . 1 . 1 57 57 ILE HD11 H 1 0.662 0.000 . 1 . . . . . 57 ILE HD11 . 52512 1 348 . 1 . 1 57 57 ILE HD12 H 1 0.662 0.000 . 1 . . . . . 57 ILE HD12 . 52512 1 349 . 1 . 1 57 57 ILE HD13 H 1 0.662 0.000 . 1 . . . . . 57 ILE HD13 . 52512 1 350 . 1 . 1 57 57 ILE C C 13 178.066 0.000 . 1 . . . . . 57 ILE C . 52512 1 351 . 1 . 1 57 57 ILE CA C 13 64.492 0.000 . 1 . . . . . 57 ILE CA . 52512 1 352 . 1 . 1 57 57 ILE CB C 13 38.393 0.000 . 1 . . . . . 57 ILE CB . 52512 1 353 . 1 . 1 57 57 ILE CG1 C 13 29.186 0.000 . 1 . . . . . 57 ILE CG1 . 52512 1 354 . 1 . 1 57 57 ILE CD1 C 13 14.618 0.000 . 1 . . . . . 57 ILE CD1 . 52512 1 355 . 1 . 1 57 57 ILE N N 15 122.985 0.000 . 1 . . . . . 57 ILE N . 52512 1 356 . 1 . 1 58 58 LEU H H 1 7.956 0.000 . 1 . . . . . 58 LEU H . 52512 1 357 . 1 . 1 58 58 LEU HA H 1 3.446 0.000 . 1 . . . . . 58 LEU HA . 52512 1 358 . 1 . 1 58 58 LEU HB2 H 1 1.877 0.000 . 1 . . . . . 58 LEU HB2 . 52512 1 359 . 1 . 1 58 58 LEU HG H 1 1.951 0.000 . 1 . . . . . 58 LEU HG . 52512 1 360 . 1 . 1 58 58 LEU HD11 H 1 0.584 0.000 . 1 . . . . . 58 LEU HD11 . 52512 1 361 . 1 . 1 58 58 LEU HD12 H 1 0.584 0.000 . 1 . . . . . 58 LEU HD12 . 52512 1 362 . 1 . 1 58 58 LEU HD13 H 1 0.584 0.000 . 1 . . . . . 58 LEU HD13 . 52512 1 363 . 1 . 1 58 58 LEU CA C 13 56.655 0.000 . 1 . . . . . 58 LEU CA . 52512 1 364 . 1 . 1 58 58 LEU CB C 13 41.709 0.000 . 1 . . . . . 58 LEU CB . 52512 1 365 . 1 . 1 58 58 LEU CG C 13 25.917 0.000 . 1 . . . . . 58 LEU CG . 52512 1 366 . 1 . 1 58 58 LEU CD1 C 13 23.014 0.000 . 1 . . . . . 58 LEU CD1 . 52512 1 367 . 1 . 1 58 58 LEU N N 15 117.897 0.000 . 1 . . . . . 58 LEU N . 52512 1 368 . 1 . 1 59 59 GLY H H 1 7.546 0.000 . 1 . . . . . 59 GLY H . 52512 1 369 . 1 . 1 59 59 GLY N N 15 104.288 0.000 . 1 . . . . . 59 GLY N . 52512 1 stop_ save_